ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate

C16H19NO4 — CID 101023445

IUPACethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](OC(=O)CC)C(c2ccccc2)=N1
InChIInChI=1S/C16H19NO4/c1-3-14(18)21-13-10-12(16(19)20-4-2)17-15(13)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/t12-,13-/m1/s1
InChIKeyGJTXLTATRWBLAL-CHWSQXEVSA-N
MW289.33 g/mol
LogP2.13
Rot. Bonds5

About ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate

ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 101023445) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID101023445
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](OC(=O)CC)C(c2ccccc2)=N1
InChIInChI=1S/C16H19NO4/c1-3-14(18)21-13-10-12(16(19)20-4-2)17-15(13)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/t12-,13-/m1/s1
InChIKeyGJTXLTATRWBLAL-CHWSQXEVSA-N
XLogP2.13
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 101023445) is ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate is CCOC(=O)[C@H]1C[C@@H](OC(=O)CC)C(c2ccccc2)=N1.
What is the InChIKey of ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is GJTXLTATRWBLAL-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-14(18)21-13-10-12(16(19)20-4-2)17-15(13)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate?
ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 101023445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).